methyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate

C12H17NO5 — CID 56777278

IUPACmethyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate
SMILESCOC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O.O
InChIInChI=1S/C12H15NO4.H2O/c1-8(14)13-11(12(16)17-2)7-9-3-5-10(15)6-4-9;/h3-6,11,15H,7H2,1-2H3,(H,13,14);1H2/t11-;/m0./s1
InChIKeyPGFUTSKWMKEEKA-MERQFXBCSA-N
MW255.27 g/mol
LogP-0.21
Rot. Bonds4

About methyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate

methyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate (PubChem CID 56777278) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is methyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate.

Molecular Properties

Compound Namemethyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate
PubChem CID56777278
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Namemethyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate
SMILESCOC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O.O
InChIInChI=1S/C12H15NO4.H2O/c1-8(14)13-11(12(16)17-2)7-9-3-5-10(15)6-4-9;/h3-6,11,15H,7H2,1-2H3,(H,13,14);1H2/t11-;/m0./s1
InChIKeyPGFUTSKWMKEEKA-MERQFXBCSA-N
XLogP-0.21
TPSA107.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate
CID 2723594
methyl (2S)-2-acetamido-3-(4-methoxyphenyl)propanoate
CID 6950955
methyl (2S)-2-acetamido-3-(3,4-dihydroxyphenyl)propanoate
CID 57243303
methyl (2S)-2-[[3,5-bis[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 139041889
methyl (2R)-2-acetamido-3-(4-acetyloxyphenyl)propanoate
CID 11818302
butyl (2R)-2-acetamido-3-(4-hydroxyphenyl)propanoate
CID 6426993
ethane;methyl 2-acetamido-3-phenylpropanoate;N-methylmethanamine
CID 91439308
2-acetamido-N-(cyanomethyl)-3-(4-hydroxyphenyl)propanamide
CID 87927995
(2S)-3-[4-[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]-2-aminopropanoic acid
CID 118235883
methyl 2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoate;hydrobromide
CID 70618594
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-hydrazinyl-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide
CID 71695731
methyl (2S)-2-acetamido-3-(4-pyrrol-1-ylphenyl)propanoate
CID 45357069

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate?
The IUPAC name of methyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate (CID 56777278) is methyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate.
What is the SMILES notation for methyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate?
The canonical SMILES for methyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate is COC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O.O.
What is the InChIKey of methyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate?
The InChIKey is PGFUTSKWMKEEKA-MERQFXBCSA-N. The full InChI is InChI=1S/C12H15NO4.H2O/c1-8(14)13-11(12(16)17-2)7-9-3-5-10(15)6-4-9;/h3-6,11,15H,7H2,1-2H3,(H,13,14);1H2/t11-;/m0./s1.
What are the key properties of methyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate?
methyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate has a molecular weight of 255.27 g/mol, XLogP of -0.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate is sourced from PubChem (CID 56777278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).